3-(1-hydroxybutan-2-ylamino)benzo[b][1,6]naphthyridine-4-carbonitrile

C17H16N4O — CID 5305243

IUPAC3-(1-hydroxybutan-2-ylamino)benzo[b][1,6]naphthyridine-4-carbonitrile
SMILESCCC(CO)Nc1ncc2cc3ccccc3nc2c1C#N
InChIInChI=1S/C17H16N4O/c1-2-13(10-22)20-17-14(8-18)16-12(9-19-17)7-11-5-3-4-6-15(11)21-16/h3-7,9,13,22H,2,10H2,1H3,(H,19,20)
InChIKeyWWYWHTMRLGRJDM-UHFFFAOYSA-N
MW292.34 g/mol
LogP2.84
Rot. Bonds4

About 3-(1-hydroxybutan-2-ylamino)benzo[b][1,6]naphthyridine-4-carbonitrile

3-(1-hydroxybutan-2-ylamino)benzo[b][1,6]naphthyridine-4-carbonitrile (PubChem CID 5305243) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-(1-hydroxybutan-2-ylamino)benzo[b][1,6]naphthyridine-4-carbonitrile.

Molecular Properties

Compound Name3-(1-hydroxybutan-2-ylamino)benzo[b][1,6]naphthyridine-4-carbonitrile
PubChem CID5305243
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name3-(1-hydroxybutan-2-ylamino)benzo[b][1,6]naphthyridine-4-carbonitrile
SMILESCCC(CO)Nc1ncc2cc3ccccc3nc2c1C#N
InChIInChI=1S/C17H16N4O/c1-2-13(10-22)20-17-14(8-18)16-12(9-19-17)7-11-5-3-4-6-15(11)21-16/h3-7,9,13,22H,2,10H2,1H3,(H,19,20)
InChIKeyWWYWHTMRLGRJDM-UHFFFAOYSA-N
XLogP2.84
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-hydroxybutan-2-ylamino)benzo[b][1,6]naphthyridine-4-carbonitrile?
The IUPAC name of 3-(1-hydroxybutan-2-ylamino)benzo[b][1,6]naphthyridine-4-carbonitrile (CID 5305243) is 3-(1-hydroxybutan-2-ylamino)benzo[b][1,6]naphthyridine-4-carbonitrile.
What is the SMILES notation for 3-(1-hydroxybutan-2-ylamino)benzo[b][1,6]naphthyridine-4-carbonitrile?
The canonical SMILES for 3-(1-hydroxybutan-2-ylamino)benzo[b][1,6]naphthyridine-4-carbonitrile is CCC(CO)Nc1ncc2cc3ccccc3nc2c1C#N.
What is the InChIKey of 3-(1-hydroxybutan-2-ylamino)benzo[b][1,6]naphthyridine-4-carbonitrile?
The InChIKey is WWYWHTMRLGRJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-2-13(10-22)20-17-14(8-18)16-12(9-19-17)7-11-5-3-4-6-15(11)21-16/h3-7,9,13,22H,2,10H2,1H3,(H,19,20).
What are the key properties of 3-(1-hydroxybutan-2-ylamino)benzo[b][1,6]naphthyridine-4-carbonitrile?
3-(1-hydroxybutan-2-ylamino)benzo[b][1,6]naphthyridine-4-carbonitrile has a molecular weight of 292.34 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hydroxybutan-2-ylamino)benzo[b][1,6]naphthyridine-4-carbonitrile is sourced from PubChem (CID 5305243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).